Introducing a novel CN azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties.

Context: Fullerenes are of high significance due to their unique chemical properties and various applications in technology, particularly materials science, drug delivery, electronics, and nanoelectronics. In the recent years, many attempts have been focused to introduce new heteroatom-doped fullerenes having advanced chemical properties and tunable electronic traits, which make them a potential candidate for application in many branches of sciences. In this study, a novel CN azafullerene with a fascinating structure of chained nitrogen atoms on a buckyball pole, with different electronic and optical properties compared to its other analogs, is introduced and trace of N-N substructures on the surface of C fullerene cage is investigated.

Metal oxide adsorption on fullerene C and its potential for adsorption of pollutant gases; density functional theory studies.

Combinations of fullerene and metal oxides (MOx) are interesting, not only because they display the individual properties of fullerene and of MOx nanoparticles, but they may also exhibit synergetic properties that are advantageous for gas sensing applications. In the present work, the adsorption of some different MOxs on fullerene C, and also the NO and CO sensing properties of these complexes, have been theoretically studied. All quantum mechanical computations have been carried out using Gaussian G09, employing the DFT method at the B97D/6-311G(d,p) level.

π-Hydrogen bonding and aromaticity: a systematic interplay study.

Quantum DFT calculations, corrected for long-range interactions, have been carried out on complex models formed between HF as a proton donor and 2-methylene-2H-indene derivatives as proton acceptors. Using various exocyclic X substitutions, mutual effects of the aromaticity and the strength of the resulting π-hydrogen bond (after its evaluation by AIM methodology) have been investigated. The results show that the aromaticity of 6-membered rings and the hydrogen bond strength increase upon increasing the electron-donating character of the X-substituents.